3-[4-[[[(1R)-1-(3-bromophenyl)ethyl]amino]methyl]triazol-1-yl]propan-1-ol

C14H19BrN4O — CID 81372814

IUPAC3-[4-[[[(1R)-1-(3-bromophenyl)ethyl]amino]methyl]triazol-1-yl]propan-1-ol
SMILESC[C@@H](NCc1cn(CCCO)nn1)c1cccc(Br)c1
InChIInChI=1S/C14H19BrN4O/c1-11(12-4-2-5-13(15)8-12)16-9-14-10-19(18-17-14)6-3-7-20/h2,4-5,8,10-11,16,20H,3,6-7,9H2,1H3/t11-/m1/s1
InChIKeyDTZIXCYDDIIZDC-LLVKDONJSA-N
MW339.24 g/mol
LogP2.27
Rot. Bonds7

About 3-[4-[[[(1R)-1-(3-bromophenyl)ethyl]amino]methyl]triazol-1-yl]propan-1-ol

3-[4-[[[(1R)-1-(3-bromophenyl)ethyl]amino]methyl]triazol-1-yl]propan-1-ol (PubChem CID 81372814) has the molecular formula C14H19BrN4O and a molecular weight of 339.24 g/mol. Its IUPAC name is 3-[4-[[[(1R)-1-(3-bromophenyl)ethyl]amino]methyl]triazol-1-yl]propan-1-ol.

Molecular Properties

Compound Name3-[4-[[[(1R)-1-(3-bromophenyl)ethyl]amino]methyl]triazol-1-yl]propan-1-ol
PubChem CID81372814
Molecular FormulaC14H19BrN4O
Molecular Weight339.24 g/mol
Exact Mass338.07
IUPAC Name3-[4-[[[(1R)-1-(3-bromophenyl)ethyl]amino]methyl]triazol-1-yl]propan-1-ol
SMILESC[C@@H](NCc1cn(CCCO)nn1)c1cccc(Br)c1
InChIInChI=1S/C14H19BrN4O/c1-11(12-4-2-5-13(15)8-12)16-9-14-10-19(18-17-14)6-3-7-20/h2,4-5,8,10-11,16,20H,3,6-7,9H2,1H3/t11-/m1/s1
InChIKeyDTZIXCYDDIIZDC-LLVKDONJSA-N
XLogP2.27
TPSA62.97 Ų
H-Bond Donors2
H-Bond Acceptors5
Rotatable Bonds7
Heavy Atoms20
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500339.24
LogP ≤ 52.27
H-Bond Donors ≤ 52
H-Bond Acceptors ≤ 105

Analyze 3-[4-[[[(1R)-1-(3-bromophenyl)ethyl]amino]methyl]triazol-1-yl]propan-1-ol with MolForge

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Related Compounds

(1S)-1-(3-bromophenyl)-N-[(1-methyltriazol-4-yl)methyl]ethanamine
CID 81381613
2-[4-[[[(1S)-1-(3-methylphenyl)ethyl]amino]methyl]triazol-1-yl]ethanol
CID 81363740
3-[4-[[[(1R)-1-pyridin-4-ylethyl]amino]methyl]triazol-1-yl]propan-1-ol
CID 81405616
3-[4-[[[(1R)-1-(2-bromophenyl)ethyl]amino]methyl]triazol-1-yl]propan-1-ol
CID 81379401
2-[4-[[[(1S)-1-phenylethyl]amino]methyl]triazol-1-yl]ethanol
CID 81351583
3-[4-[[[(1S)-1-(4-methoxyphenyl)ethyl]amino]methyl]triazol-1-yl]propan-1-ol
CID 81367670
3-[4-[[[(1R)-1-(2-methoxyphenyl)ethyl]amino]methyl]triazol-1-yl]propan-1-ol
CID 81389472
3-[4-[[1-(5-methylthiophen-2-yl)ethylamino]methyl]triazol-1-yl]propan-1-ol
CID 66269133
3-[4-[(4-methylpentan-2-ylamino)methyl]triazol-1-yl]propan-1-ol
CID 66269304
2-[4-[[1-(4-methylphenyl)ethylamino]methyl]triazol-1-yl]ethanol
CID 66268295
(1R)-1-(3-bromophenyl)-N-[(1-methylpyrazol-3-yl)methyl]ethanamine
CID 82865696
2-[4-[[[(1S)-1-(4-methoxyphenyl)ethyl]amino]methyl]triazol-1-yl]ethanol
CID 81371367

Frequently Asked Questions

What is the IUPAC name of 3-[4-[[[(1R)-1-(3-bromophenyl)ethyl]amino]methyl]triazol-1-yl]propan-1-ol?
The IUPAC name of 3-[4-[[[(1R)-1-(3-bromophenyl)ethyl]amino]methyl]triazol-1-yl]propan-1-ol (CID 81372814) is 3-[4-[[[(1R)-1-(3-bromophenyl)ethyl]amino]methyl]triazol-1-yl]propan-1-ol.
What is the SMILES notation for 3-[4-[[[(1R)-1-(3-bromophenyl)ethyl]amino]methyl]triazol-1-yl]propan-1-ol?
The canonical SMILES for 3-[4-[[[(1R)-1-(3-bromophenyl)ethyl]amino]methyl]triazol-1-yl]propan-1-ol is C[C@@H](NCc1cn(CCCO)nn1)c1cccc(Br)c1.
What is the InChIKey of 3-[4-[[[(1R)-1-(3-bromophenyl)ethyl]amino]methyl]triazol-1-yl]propan-1-ol?
The InChIKey is DTZIXCYDDIIZDC-LLVKDONJSA-N. The full InChI is InChI=1S/C14H19BrN4O/c1-11(12-4-2-5-13(15)8-12)16-9-14-10-19(18-17-14)6-3-7-20/h2,4-5,8,10-11,16,20H,3,6-7,9H2,1H3/t11-/m1/s1.
What are the key properties of 3-[4-[[[(1R)-1-(3-bromophenyl)ethyl]amino]methyl]triazol-1-yl]propan-1-ol?
3-[4-[[[(1R)-1-(3-bromophenyl)ethyl]amino]methyl]triazol-1-yl]propan-1-ol has a molecular weight of 339.24 g/mol, XLogP of 2.27, 7 rotatable bonds, 2 hydrogen bond donors, and 5 hydrogen bond acceptors.
Where does this data come from?
All data for 3-[4-[[[(1R)-1-(3-bromophenyl)ethyl]amino]methyl]triazol-1-yl]propan-1-ol is sourced from PubChem (CID 81372814), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).